N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide

C28H48Br2N4 — CID 13408473

IUPACN-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCCC)cc2)cc1
InChIInChI=1S/C28H46N4.2BrH/c1-3-5-7-9-11-19-29-27-15-23-31(24-16-27)21-13-14-22-32-25-17-28(18-26-32)30-20-12-10-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H
InChIKeyJFHVMPLIKLPKCD-UHFFFAOYSA-N
MW600.53 g/mol
LogP7.67
Rot. Bonds17

About N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide

N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408473) has the molecular formula C28H48Br2N4 and a molecular weight of 600.53 g/mol. Its IUPAC name is N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
PubChem CID13408473
Molecular FormulaC28H48Br2N4
Molecular Weight600.53 g/mol
Exact Mass598.22
IUPAC NameN-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCCC)cc2)cc1
InChIInChI=1S/C28H46N4.2BrH/c1-3-5-7-9-11-19-29-27-15-23-31(24-16-27)21-13-14-22-32-25-17-28(18-26-32)30-20-12-10-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H
InChIKeyJFHVMPLIKLPKCD-UHFFFAOYSA-N
XLogP7.67
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (CID 13408473) is N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCCC)cc2)cc1.
What is the InChIKey of N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The InChIKey is JFHVMPLIKLPKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4.2BrH/c1-3-5-7-9-11-19-29-27-15-23-31(24-16-27)21-13-14-22-32-25-17-28(18-26-32)30-20-12-10-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H.
What are the key properties of N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide has a molecular weight of 600.53 g/mol, XLogP of 7.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).